7XDA
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7XDL
| Cryo-EM structure of SARS-CoV-2 Delta Spike protein in complex with BA7208 and BA7125 fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BA7125 fab, ... | Authors: | Liu, Z, Liu, S, Yuanzhu, G. | Deposit date: | 2022-03-27 | Release date: | 2023-03-15 | Method: | ELECTRON MICROSCOPY (3.08 Å) | Cite: | Biparatopic antibody BA7208/7125 effectively neutralizes SARS-CoV-2 variants including Omicron BA.1-BA.5. Cell Discov, 9, 2023
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3NAL
| SR Ca(2+)-ATPase in the HnE2 state complexed with the Thapsigargin derivative DTB | Descriptor: | (3S,3aR,4S,6S,6aS,8R,9bS)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-4-yl dodecanoate, MAGNESIUM ION, POTASSIUM ION, ... | Authors: | Winther, A.M.L, Sonntag, Y, Olesen, C, Moller, J.V, Nissen, P. | Deposit date: | 2010-06-02 | Release date: | 2010-06-30 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Critical roles of hydrophobicity and orientation of side chains for inactivation of sarcoplasmic reticulum Ca2+-ATPase with thapsigargin and thapsigargin analogs J.Biol.Chem., 285, 2010
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6JMD
| Crystal structure of human DHODH in complex with inhibitor 1223 | Descriptor: | 3-[3,5-bis(fluoranyl)-4-[3-(hydroxymethyl)phenyl]phenyl]benzo[f]benzotriazole-4,9-dione, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ... | Authors: | Yu, Y, Chen, Q. | Deposit date: | 2019-03-08 | Release date: | 2020-03-18 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.781 Å) | Cite: | Bifunctional Naphtho[2,3- d ][1,2,3]triazole-4,9-dione Compounds Exhibit Antitumor Effects In Vitro and In Vivo by Inhibiting Dihydroorotate Dehydrogenase and Inducing Reactive Oxygen Species Production. J.Med.Chem., 63, 2020
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3NAN
| SR Ca(2+)-ATPase in the HnE2 state complexed with a Thapsigargin derivative Boc-(phi)Tg | Descriptor: | (3S,3aR,4S,6S,6aR,7S,8S,9R,9aS,9bS)-6-(acetyloxy)-4-{[4-(3-{6-[(tert-butoxycarbonyl)amino]hexyl}-4-hydroxyphenyl)butanoyl]oxy}-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxododecahydroazuleno[4,5-b]furan-7-yl octanoate, MAGNESIUM ION, PHOSPHATIDYLETHANOLAMINE, ... | Authors: | Winther, A.M.L, Sonntag, Y, Olesen, C, Moller, J.V, Nissen, P. | Deposit date: | 2010-06-02 | Release date: | 2010-06-30 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Critical roles of hydrophobicity and orientation of side chains for inactivation of sarcoplasmic reticulum Ca2+-ATPase with thapsigargin and thapsigargin analogs J.Biol.Chem., 285, 2010
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3NAM
| SR Ca(2+)-ATPase in the HnE2 state complexed with the Thapsigargin derivative dOTg | Descriptor: | (3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-2-oxododecahydroazuleno[4,5-b]furan-8-yl (2Z)-2-methylbut-2-enoate, MAGNESIUM ION, PHOSPHATIDYLETHANOLAMINE, ... | Authors: | Winther, A.M.L, Sonntag, Y, Olesen, C, Moller, J.V, Nissen, P. | Deposit date: | 2010-06-02 | Release date: | 2010-06-30 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Critical roles of hydrophobicity and orientation of side chains for inactivation of sarcoplasmic reticulum Ca2+-ATPase with thapsigargin and thapsigargin analogs J.Biol.Chem., 285, 2010
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7KSG
| SARS-CoV-2 spike in complex with nanobodies E | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Nanobody against SARS-CoV-2 glycoprotein, Spike glycoprotein | Authors: | Hallberg, B.M, Das, H. | Deposit date: | 2020-11-22 | Release date: | 2021-01-20 | Last modified: | 2021-06-30 | Method: | ELECTRON MICROSCOPY (3.33 Å) | Cite: | Structure-guided multivalent nanobodies block SARS-CoV-2 infection and suppress mutational escape. Science, 371, 2021
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6AKT
| Cryo-EM structure of CVA10 A-particle | Descriptor: | VP1, VP2, VP3 | Authors: | Zhu, L, Sun, Y, Fan, J.Y, Zhu, B, Cao, L, Gao, Q, Zhang, Y.J, Liu, H.R, Rao, Z.H, Wang, X.X. | Deposit date: | 2018-09-03 | Release date: | 2019-01-16 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (2.8 Å) | Cite: | Structures of Coxsackievirus A10 unveil the molecular mechanisms of receptor binding and viral uncoating. Nat Commun, 9, 2018
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6AKU
| Cryo-EM structure of CVA10 empty particle | Descriptor: | VP1, VP2, VP3 | Authors: | Zhu, L, Sun, Y, Fan, J.Y, Zhu, B, Cao, L, Gao, Q, Zhang, Y.J, Liu, H.R, Rao, Z.H, Wang, X.X. | Deposit date: | 2018-09-03 | Release date: | 2019-01-16 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | Structures of Coxsackievirus A10 unveil the molecular mechanisms of receptor binding and viral uncoating. Nat Commun, 9, 2018
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8F0I
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7XDK
| Cryo-EM structure of SARS-CoV-2 Delta Spike protein in complex with BA7054 and BA7125 fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BA7054 fab, ... | Authors: | Liu, Z, Lui, S, Gao, Y. | Deposit date: | 2022-03-27 | Release date: | 2023-03-01 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Biparatopic antibody BA7208/7125 effectively neutralizes SARS-CoV-2 variants including Omicron BA.1-BA.5. Cell Discov, 9, 2023
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3K3I
| p38alpha bound to novel DGF-out compound PF-00215955 | Descriptor: | (3S)-3-[4-(4-bromophenyl)-1H-imidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, Mitogen-activated protein kinase 14 | Authors: | Kazmirski, S.L, DiNitto, J.P. | Deposit date: | 2009-10-02 | Release date: | 2009-11-17 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The design, synthesis and potential utility of fluorescence probes that target DFG-out conformation of p38alpha for high throughput screening binding assay. Chem.Biol.Drug Des., 74, 2009
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7D9P
| Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 12 | Descriptor: | (2S)-2-[[4-fluoranyl-1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase | Authors: | Liu, Q.F, Yin, W.C. | Deposit date: | 2020-10-14 | Release date: | 2021-08-25 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Kinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate. J.Med.Chem., 64, 2021
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7D9O
| Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 2 | Descriptor: | (2R)-2-[[4-fluoranyl-1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase | Authors: | Liu, Q.F, Yin, W.C. | Deposit date: | 2020-10-14 | Release date: | 2021-08-25 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Kinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate. J.Med.Chem., 64, 2021
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7D9Q
| Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 7 | Descriptor: | (2S)-2-[[4-fluoranyl-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase | Authors: | Liu, Q.F, Yin, W.C. | Deposit date: | 2020-10-14 | Release date: | 2021-08-25 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Kinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate. J.Med.Chem., 64, 2021
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5NFS
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3K3J
| P38alpha bound to novel DFG-out compound PF-00416121 | Descriptor: | 2-(4-fluorophenyl)-3-oxo-6-pyridin-4-yl-N-[2-(trifluoromethyl)benzyl]-2,3-dihydropyridazine-4-carboxamide, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, Mitogen-activated protein kinase 14 | Authors: | Kazmirski, S.L, DiNitto, J.P. | Deposit date: | 2009-10-02 | Release date: | 2009-11-10 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.995 Å) | Cite: | The Design, Synthesis and Potential Utility of Fluorescence Probes that Target DFG-out Conformation of p38alpha for High Throughput Screening Binding Assay. Chem.Biol.Drug Des., 74, 2009
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4X32
| Bacteriorhodopsin ground state structure collected in cryo conditions from crystals obtained in LCP with PEG as a precipitant. | Descriptor: | 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, Bacteriorhodopsin, RETINAL | Authors: | Nogly, P, Standfuss, J. | Deposit date: | 2014-11-27 | Release date: | 2015-02-18 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Lipidic cubic phase serial millisecond crystallography using synchrotron radiation. Iucrj, 2, 2015
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6AKX
| The Crystal structure of Human Chemokine Receptor CCR5 in complex with compound 21 | Descriptor: | C-C chemokine receptor type 5,Rubredoxin,C-C chemokine receptor type 5, N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-2-yl)propyl]cyclopentanecarboxamide, NITRATE ION, ... | Authors: | Zhu, Y, Zhao, Q, Wu, B. | Deposit date: | 2018-09-04 | Release date: | 2018-10-24 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-Based Design of 1-Heteroaryl-1,3-propanediamine Derivatives as a Novel Series of CC-Chemokine Receptor 5 Antagonists. J. Med. Chem., 61, 2018
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8IL3
| Cryo-EM structure of CD38 in complex with FTL004 | Descriptor: | ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1, Heavy chain, Light chain | Authors: | Yang, J, Wang, Y, Zhang, G. | Deposit date: | 2023-03-01 | Release date: | 2023-03-29 | Method: | ELECTRON MICROSCOPY (3.86 Å) | Cite: | FTL004, an anti-CD38 mAb with negligible RBC binding and enhanced pro-apoptotic activity, is a novel candidate for treatments of multiple myeloma and non-Hodgkin lymphoma. J Hematol Oncol, 15, 2022
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4XNW
| The human P2Y1 receptor in complex with MRS2500 | Descriptor: | P2Y purinoceptor 1,Rubredoxin,P2Y purinoceptor 1, ZINC ION, [(1R,2S,4S,5S)-4-[2-iodo-6-(methylamino)-9H-purin-9-yl]-2-(phosphonooxy)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphate | Authors: | Zhang, D, Gao, Z, Jacobson, K, Han, G.W, Stevens, R, Zhao, Q, Wu, B, GPCR Network (GPCR) | Deposit date: | 2015-01-16 | Release date: | 2015-04-01 | Last modified: | 2020-02-05 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Two disparate ligand-binding sites in the human P2Y1 receptor Nature, 520, 2015
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6K32
| RdRp complex | Descriptor: | 2'-O-methyladenosine 5'-(dihydrogen phosphate), 7-METHYLGUANOSINE, DIPHOSPHATE, ... | Authors: | Li, X.W. | Deposit date: | 2019-05-16 | Release date: | 2019-11-20 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Structure of RdRps Within a Transcribing dsRNA Virus Provides Insights Into the Mechanisms of RNA Synthesis. J.Mol.Biol., 432, 2020
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4K6J
| Human cohesin inhibitor WapL | Descriptor: | ACETATE ION, SULFATE ION, Wings apart-like protein homolog | Authors: | Tomchick, D.R, Yu, H, Ouyang, Z. | Deposit date: | 2013-04-16 | Release date: | 2013-06-19 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.6205 Å) | Cite: | Structure of the human cohesin inhibitor Wapl. Proc.Natl.Acad.Sci.USA, 110, 2013
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6K9C
| The apo structure of NrS-1 C terminal region (305-718) | Descriptor: | MERCURY (II) ION, Primase, SULFATE ION | Authors: | Chen, X, Gan, J. | Deposit date: | 2019-06-14 | Release date: | 2020-04-08 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.406 Å) | Cite: | Structural studies reveal a ring-shaped architecture of deep-sea vent phage NrS-1 polymerase. Nucleic Acids Res., 48, 2020
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4XNV
| The human P2Y1 receptor in complex with BPTU | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-[2-(2-tert-butylphenoxy)pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea, CHOLESTEROL, ... | Authors: | Zhang, D, Gao, Z, Jacobson, K, Han, G.W, Stevens, R, Zhao, Q, Wu, B, GPCR Network (GPCR) | Deposit date: | 2015-01-16 | Release date: | 2015-04-01 | Last modified: | 2020-02-05 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Two disparate ligand-binding sites in the human P2Y1 receptor Nature, 520, 2015
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